(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid

C18H25NO5 — CID 68862737

IUPAC(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(OC(=O)N1CC(O)[C@@](C)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)14(12-8-6-5-7-9-12)24-16(23)19-10-13(20)18(4,11-19)15(21)22/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,22)/t13?,14?,18-/m0/s1
InChIKeyIGBHIULLPMYLAE-JRSKDTKFSA-N
MW335.40 g/mol
LogP2.68
Rot. Bonds3

About (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 68862737) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid
PubChem CID68862737
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(OC(=O)N1CC(O)[C@@](C)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)14(12-8-6-5-7-9-12)24-16(23)19-10-13(20)18(4,11-19)15(21)22/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,22)/t13?,14?,18-/m0/s1
InChIKeyIGBHIULLPMYLAE-JRSKDTKFSA-N
XLogP2.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-hydroxy-3-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 68945895
4-hydroxy-3-methylpyrrolidine-1,3-dicarboxylic acid
CID 91142406
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
CID 123683787
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 91755185
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 75432047
1-[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylbutan-1-one
CID 114781963

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid (CID 68862737) is (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)C(OC(=O)N1CC(O)[C@@](C)(C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IGBHIULLPMYLAE-JRSKDTKFSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)14(12-8-6-5-7-9-12)24-16(23)19-10-13(20)18(4,11-19)15(21)22/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,22)/t13?,14?,18-/m0/s1.
What are the key properties of (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethyl-1-phenylpropoxy)carbonyl-4-hydroxy-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68862737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).